8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

C52H46F6N6 — CID 137410592

IUPAC8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C52H46F6N6/c1-8-35-34-20-12-16-24-39(34)64-45-41(26-27-43(60-45)52(56,57)58)61(37-22-14-10-18-31(37)3)47(64)49(35,7)30-50(9-2)36-21-13-17-25-40(36)62-42-28-33(51(53,54)55)29-59-44(42)63(46(62)48(50,5)6)38-23-15-11-19-32(38)4/h8-29,35,46-47H,1-2,30H2,3-7H3
InChIKeyGKRJLDSNJDZPNI-UHFFFAOYSA-N
MW868.97 g/mol
LogP14.21
Rot. Bonds6

About 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene

8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (PubChem CID 137410592) has the molecular formula C52H46F6N6 and a molecular weight of 868.97 g/mol. Its IUPAC name is 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.

Molecular Properties

Compound Name8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
PubChem CID137410592
Molecular FormulaC52H46F6N6
Molecular Weight868.97 g/mol
Exact Mass868.37
IUPAC Name8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
SMILESC=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)C
InChIInChI=1S/C52H46F6N6/c1-8-35-34-20-12-16-24-39(34)64-45-41(26-27-43(60-45)52(56,57)58)61(37-22-14-10-18-31(37)3)47(64)49(35,7)30-50(9-2)36-21-13-17-25-40(36)62-42-28-33(51(53,54)55)29-59-44(42)63(46(62)48(50,5)6)38-23-15-11-19-32(38)4/h8-29,35,46-47H,1-2,30H2,3-7H3
InChIKeyGKRJLDSNJDZPNI-UHFFFAOYSA-N
XLogP14.21
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.97
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The IUPAC name of 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene (CID 137410592) is 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene.
What is the SMILES notation for 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The canonical SMILES for 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is C=CC1c2ccccc2N2c3nc(C(F)(F)F)ccc3N(c3ccccc3C)C2C1(C)CC1(C=C)c2ccccc2N2c3cc(C(F)(F)F)cnc3N(c3ccccc3C)C2C1(C)C.
What is the InChIKey of 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
The InChIKey is GKRJLDSNJDZPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46F6N6/c1-8-35-34-20-12-16-24-39(34)64-45-41(26-27-43(60-45)52(56,57)58)61(37-22-14-10-18-31(37)3)47(64)49(35,7)30-50(9-2)36-21-13-17-25-40(36)62-42-28-33(51(53,54)55)29-59-44(42)63(46(62)48(50,5)6)38-23-15-11-19-32(38)4/h8-29,35,46-47H,1-2,30H2,3-7H3.
What are the key properties of 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene?
8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene has a molecular weight of 868.97 g/mol, XLogP of 14.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene is sourced from PubChem (CID 137410592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).